7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H25NO — CID 113322711

IUPAC7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCc1ccc2c(c1)C(NCC)CCCO2
InChIInChI=1S/C16H25NO/c1-3-5-7-13-9-10-16-14(12-13)15(17-4-2)8-6-11-18-16/h9-10,12,15,17H,3-8,11H2,1-2H3
InChIKeyMRDKKHZROIMUQD-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.85
Rot. Bonds5

About 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 113322711) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID113322711
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCc1ccc2c(c1)C(NCC)CCCO2
InChIInChI=1S/C16H25NO/c1-3-5-7-13-9-10-16-14(12-13)15(17-4-2)8-6-11-18-16/h9-10,12,15,17H,3-8,11H2,1-2H3
InChIKeyMRDKKHZROIMUQD-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 113322711) is 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCCc1ccc2c(c1)C(NCC)CCCO2.
What is the InChIKey of 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is MRDKKHZROIMUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-5-7-13-9-10-16-14(12-13)15(17-4-2)8-6-11-18-16/h9-10,12,15,17H,3-8,11H2,1-2H3.
What are the key properties of 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 247.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 113322711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).